[(E)-5-[(1R,2R,3R,4S)-2,4-dimethyl-3-[(3E,7R,8R,11E)-7,8,13-trihydroxy-4,8,12-trimethyltrideca-3,11-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-2-enyl] acetate
| Internal ID | 4125ef59-de29-4d8b-9181-efac232728e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(E)-5-[(1R,2R,3R,4S)-2,4-dimethyl-3-[(3E,7R,8R,11E)-7,8,13-trihydroxy-4,8,12-trimethyltrideca-3,11-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-2-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54O6/c1-23(15-16-28(35)31(6,36)19-10-12-24(2)21-33)11-8-14-27-30(5,29-17-20-32(27,7)38-29)18-9-13-25(3)22-37-26(4)34/h11-13,27-29,33,35-36H,8-10,14-22H2,1-7H3/b23-11+,24-12+,25-13+/t27-,28-,29-,30-,31-,32+/m1/s1 |
| InChI Key | MIYUGOVPVJJFCL-JQZXCBOCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H54O6 |
| Molecular Weight | 534.80 g/mol |
| Exact Mass | 534.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of [(E)-5-[(1R,2R,3R,4S)-2,4-dimethyl-3-[(3E,7R,8R,11E)-7,8,13-trihydroxy-4,8,12-trimethyltrideca-3,11-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/88f5ed80-863c-11ee-92d9-1bba690657a8.jpg "2D Structure of [(E)-5-[(1R,2R,3R,4S)-2,4-dimethyl-3-[(3E,7R,8R,11E)-7,8,13-trihydroxy-4,8,12-trimethyltrideca-3,11-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-2-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.81% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.87% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.40% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.38% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.01% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.49% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.20% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.12% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.96% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.65% | 99.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.81% | 89.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.66% | 85.14% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.10% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.66% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.38% | 97.29% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.26% | 96.77% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.21% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.18% | 96.90% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.77% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.64% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.24% | 89.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.92% | 98.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.75% | 99.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.02% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.83% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.06% | 93.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.88% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.57% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.53% | 92.88% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.42% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 636797 |
| LOTUS | LTS0096334 |
| wikiData | Q105165284 |